5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one

C11H17ClN4O3S — CID 114582769

IUPAC5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCCC(Cn2cnc(Cl)c(N)c2=O)C1
InChIInChI=1S/C11H17ClN4O3S/c1-20(18,19)16-4-2-3-8(6-16)5-15-7-14-10(12)9(13)11(15)17/h7-8H,2-6,13H2,1H3
InChIKeyJETYUYFXXPLBEU-UHFFFAOYSA-N
MW320.80 g/mol
LogP0.15
Rot. Bonds3

About 5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one

5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one (PubChem CID 114582769) has the molecular formula C11H17ClN4O3S and a molecular weight of 320.80 g/mol. Its IUPAC name is 5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one
PubChem CID114582769
Molecular FormulaC11H17ClN4O3S
Molecular Weight320.80 g/mol
Exact Mass320.07
IUPAC Name5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCCC(Cn2cnc(Cl)c(N)c2=O)C1
InChIInChI=1S/C11H17ClN4O3S/c1-20(18,19)16-4-2-3-8(6-16)5-15-7-14-10(12)9(13)11(15)17/h7-8H,2-6,13H2,1H3
InChIKeyJETYUYFXXPLBEU-UHFFFAOYSA-N
XLogP0.15
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-6-chloro-3-(cyclohexylmethyl)pyrimidin-4-one
CID 114582793
5-amino-4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyridin-2-one
CID 79611479
2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine
CID 95804524
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-2-yl]methanamine
CID 79612105
2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine
CID 142789940
1-[(1-methylsulfonylpiperidin-3-yl)methyl]indol-7-amine
CID 114935740
5-chloro-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole
CID 116623347
4-chloro-6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]pyrimidine
CID 95804176
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid
CID 79611507
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
3-(4-chlorobutyl)-1-methylsulfonylpiperidine
CID 79622058
5-amino-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-2-one
CID 79623267

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one (CID 114582769) is 5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one is CS(=O)(=O)N1CCCC(Cn2cnc(Cl)c(N)c2=O)C1.
What is the InChIKey of 5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one?
The InChIKey is JETYUYFXXPLBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O3S/c1-20(18,19)16-4-2-3-8(6-16)5-15-7-14-10(12)9(13)11(15)17/h7-8H,2-6,13H2,1H3.
What are the key properties of 5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one?
5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one has a molecular weight of 320.80 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114582769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).